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4-(4-Fluorobenzyl)-2-(4-methylphenyl)-1,2,4-thiadiazolidine-3,5-dione
Cc1ccc(cc1)n2c(=O)n(c(=O)s2)Cc3ccc(cc3)F
InChI=1S/C16H13FN2O2S/c1-11-2-8-14(9-3-11)19-15(20)18(16(21)22-19)10-12-4-6-13(17)7-5-12/h2-9H,10H2,1H3
QUIIIYITNGOFEI-UHFFFAOYSA-N
CSID:2014889, http://www.chemspider.com/Chemical-Structure.2014889.html (accessed 01:33, Apr 26, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.92 (Adapted Stein & Brown method) Melting Pt (deg C): 211.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-010 (Modified Grain method) Subcooled liquid VP: 3.28E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 23.26 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.40E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.174E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -4.415 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.495 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1584 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0183 (months ) Biowin4 (Primary Survey Model) : 3.3362 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1601 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3065 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.37E-006 Pa (3.28E-008 mm Hg) Log Koa (Koawin est ): 7.495 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.686 Octanol/air (Koa) model: 7.67E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 0.000614 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.1619 E-12 cm3/molecule-sec Half-Life = 0.462 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.542 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2401 Log Koc: 3.380 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.668 (BCF = 46.58) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 9.4E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1110 hours (46.23 days) Half-Life from Model Lake : 1.225E+004 hours (510.6 days) Removal In Wastewater Treatment: Total removal: 6.48 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.182 11.1 1000 Water 13.6 1.44e+003 1000 Soil 85.8 2.88e+003 1000 Sediment 0.412 1.3e+004 0 Persistence Time: 1.85e+003 hr
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